8-bromo-7-(2-bromobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 80184
• Molecular Formular: C11H14Br2N4O2
• Molecular Mass: 394.06246
• Monoisotopic Mass: 391.94834971
• SMILES: n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(Br)CC
• Canonical SMILES: CCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)Br
• InChI: InChI=1S/C11H14Br2N4O2/c1-4-6(12)5-17-7-8(14-10(17)13)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3
• InChIKey: GOXWJGGJEIMMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-7-(2-bromobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-bromo-7-(2-bromobutyl)-1,3-dimethylpurine-2,6-dione
• Synonyms: 8-bromo-7-(2-bromobutyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00829251
• PubChem SID: 162067304
• PubChem CID: 2775893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.307504
• LogD (pH = 7.4): 2.307504
• Log P: 2.307504
• Molar Refractivity: 78.7256 cm^3
• Polarizability: 29.391987 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true